N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide

C21H25NO4 — CID 90497716

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)15-7-5-14(6-8-15)19(23)22-12-21(4,24)16-9-10-17-18(11-16)26-13-25-17/h5-11,24H,12-13H2,1-4H3,(H,22,23)
InChIKeyHFNFDKXKROGIEG-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.35
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide

N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide (PubChem CID 90497716) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
PubChem CID90497716
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C21H25NO4/c1-20(2,3)15-7-5-14(6-8-15)19(23)22-12-21(4,24)16-9-10-17-18(11-16)26-13-25-17/h5-11,24H,12-13H2,1-4H3,(H,22,23)
InChIKeyHFNFDKXKROGIEG-UHFFFAOYSA-N
XLogP3.35
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3,5-dimethoxybenzamide
CID 90497723
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2,5-dimethylfuran-3-carboxamide
CID 95982851
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]carbamoyl]benzoic acid
CID 119183117
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
4-tert-butyl-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 113090593
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
CID 71781885
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide (CID 90497716) is N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCC(C)(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide?
The InChIKey is HFNFDKXKROGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-20(2,3)15-7-5-14(6-8-15)19(23)22-12-21(4,24)16-9-10-17-18(11-16)26-13-25-17/h5-11,24H,12-13H2,1-4H3,(H,22,23).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide?
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide has a molecular weight of 355.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide is sourced from PubChem (CID 90497716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).